N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine

C62H53NS — CID 170176364

About N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine

N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine (PubChem CID 170176364) has the molecular formula C62H53NS and a molecular weight of 844.18 g/mol. Its IUPAC name is N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine
• PubChem CID: 170176364
• Molecular Formula: C62H53NS
• Molecular Weight: 844.18 g/mol
• Exact Mass: 843.39
• IUPAC Name: N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine
• SMILES: CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2-c2c(-c3cccc4ccccc34)cccc21
• InChI: InChI=1S/C62H53NS/c1-62(2)59-27-15-26-56(55-25-14-17-44-16-12-13-24-54(44)55)61(59)57-39-36-49(42-60(57)62)63(47-32-30-45(31-33-47)58-41-43-28-29-46(58)40-43)48-34-37-53(38-35-48)64(50-18-6-3-7-19-50,51-20-8-4-9-21-51)52-22-10-5-11-23-52/h3-27,30-39,42-43,46,58H,28-29,40-41H2,1-2H3
• InChIKey: VVYNJRXYDRPVLP-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.18
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine?

The IUPAC name of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine (CID 170176364) is N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine.

What is the SMILES notation for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine?

The canonical SMILES for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine is CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2-c2c(-c3cccc4ccccc34)cccc21.

What is the InChIKey of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine?

The InChIKey is VVYNJRXYDRPVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53NS/c1-62(2)59-27-15-26-56(55-25-14-17-44-16-12-13-24-54(44)55)61(59)57-39-36-49(42-60(57)62)63(47-32-30-45(31-33-47)58-41-43-28-29-46(58)40-43)48-34-37-53(38-35-48)64(50-18-6-3-7-19-50,51-20-8-4-9-21-51)52-22-10-5-11-23-52/h3-27,30-39,42-43,46,58H,28-29,40-41H2,1-2H3.

What are the key properties of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine?

N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine has a molecular weight of 844.18 g/mol, XLogP of 17.53, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-naphthalen-1-yl-N-[4-(triphenyl-λ4-sulfanyl)phenyl]fluoren-2-amine is sourced from PubChem (CID 170176364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).